Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
created at Nov. 12, 2019, 5:03 p.m.
Python package for graph neural networks in chemistry and biology
created at April 23, 2020, 7:14 a.m.
A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.
created at April 22, 2021, 2:09 a.m.
OCE is the first infinitely composable library for reproducibly implementing SOTA molecular property prediction/QSAR techniques.
created at Aug. 24, 2022, 3:52 a.m.